The Fascinating World of Metal Organic Frameworks: Modeling and Application

In this colloquium, I will start out by giving a general introduction to metal organic framework (MOF) materials, explaining their extreme versatility and thus the tremendous interest in them in physics, chemistry, and materials science. I will then outline the difficulties in reliably modeling interactions of MOFs with small molecules, which are often governed by weak van der Waals forces. These interactions are not easily captured by common electronic structure modeling techniques, including widely used approximations within density functional theory (DFT). I will then focus on the details of vdW-DF, a non-local exchange-correlation functional that includes van der Waals interactions in a seamless fashion, sketching its history and derivation. Finally, I will present results for vdW-DF simulations for a wide variety of processes in MOFs, reaching from gas storage and sequestration to catalysis and photoluminescence.

Dr. Thonhauser received his PhD in solid-state physics from the Institute for Theoretical Physics, Karl–Franzens–Universität Graz, Austria in 2001. He subsequently held postdoctoral research positions in the Department of Physics at The Pennsylvania State University and Rutgers University. In 2008, Dr. Thonhauser joined the faculty in the Physics Department at Wake Forest University. He was recently elected a Fellow of the American Physical Society and a Simons Fellow, which allowed him to take up a visiting Associate Professor appointment in Chemistry at the Massachusetts Institute of Technology during this past academic year. Dr. Thonhauser has also been named the director of the newly established Center for Functional Materials at Wake Forest University. His research is devoted to the application of condensed-matter theory to currently outstanding problems in physics, biophysics, chemistry, and materials science, with applications to nano-, bio-, and energy-related materials.